39 Benzene ... Cyclopentane (0.95)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.95) Tags: dispersion Structure:
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C 0.765545459 0.868244327 0.820990952 H 1.437476465 1.680006636 1.065102812 C 1.237652602 -0.442838075 0.793887953 H 2.275758774 -0.648538076 1.017711411 C 0.372237234 -1.488536665 0.477268618 H 0.738187887 -2.506080122 0.457056091 C -0.964933181 -1.222971623 0.186878335 H -1.636459485 -2.034560785 -0.057773618 C -1.437065095 0.088405576 0.213277138 H -2.474684317 0.294302156 -0.011467463 C -0.571906490 1.134024158 0.530812805 H -0.937699351 2.151710583 0.551077644 C -0.772063904 -0.742002863 3.869544339 H -0.878317745 -0.567053703 2.797237474 H -1.423701479 -1.571266759 4.142695004 C 0.697477282 -0.999065953 4.213674218 H 1.192708062 -1.636651001 3.483089940 H 0.760756457 -1.499279726 5.181140854 C 1.337614328 0.406330721 4.304627074 H 1.987882644 0.599001654 3.452774150 H 1.950481511 0.495500144 5.200352436 C 0.158568205 1.405507739 4.331499110 H 0.041416717 1.864478132 3.349213772 H 0.304161795 2.207012569 5.053897713 C -1.075203560 0.548412550 4.627147975 H -2.006192070 1.024149996 4.321234831 H -1.140629323 0.339091638 5.697683217 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.24 |